1. Field of the Invention
Embodiments of the invention generally relate to data processing, and more particularly, to invoking a parallel computing system analysis routine from a database query interface.
2. Description of the Related Art
Within large databases, with many different sources of information, there are huge demands on the query tools that make sense of this data. Query tools need to process data from different sources, in different formats, accept user requests, and provide useful answers in a short period of time. Many query tools have become very sophisticated in being able to merge data from different systems, and in some cases, do transformations of data. In some cases, enormous amounts of computing resources are required to perform the calculations needed to completely answer the questions being posed by an end user. These resources may be far beyond that which is available on the system running a database query, and may be far beyond the logic that could be captured in a user-defined function or stored procedure provided by a database management system.
For example, molecular docking plays an important role in structure-based drug design. For example, molecular docking is frequently used to predict a favorable binding orientation of small molecule drug candidates to their protein targets to predict the affinity and activity of the small molecule. The conformations and free energy can be calculated with a wide range of methods ranging from quantum mechanics to purely empirical energy functions. The accuracy of these functions is usually proportional to computational expense. Therefore, due the complexity involved with molecular docking, computation times can take an excessive amount of time. Given the biological and pharmaceutical significance of molecular docking, considerable efforts have been directed towards improving the methods used to predict docking